Crystallography Open Database

Information card for entry 7112953

Preview

Coordinates	7112953.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35.5 H39 Cl O7
Calculated formula	C35.5 H39 Cl O7
SMILES	c1(c2cc(cc1Cc1cc(cc(Cc3cc(cc([C@@H](c4cc(cc(C2)c4OC)C)OC)c3O)OC)c1OC)C)OC)O.ClCCl
Title of publication	The synthesis of optically active calix[4]arenes with one or three substituents on the methylene bridges.
Authors of publication	Gopalsamuthiram, Vijay; Huang, Rui; Wulff, William D.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	43
Pages of publication	8213 - 8215
a	11.19 ± 0.002 Å
b	11.396 ± 0.002 Å
c	14.071 ± 0.003 Å
α	108.8 ± 0.03°
β	96.93 ± 0.03°
γ	107.54 ± 0.03°
Cell volume	1571.8 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1196
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.1271
Weighted residual factors for all reflections included in the refinement	0.1525
Goodness-of-fit parameter for all reflections included in the refinement	0.724
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180243 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/29.	7112953.cif
125477	2014-10-16	cif/7 Fixing some Z values and formulae.	7112953.cif
112180	2014-04-30	cif/ Adding structures of 7112953 via cif-deposit CGI script.	7112953.cif